(9R,11S)-4-chloro-3-methyl-11-prop-1-en-2-yl-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

C14H16ClNO — CID 139060879

IUPAC(9R,11S)-4-chloro-3-methyl-11-prop-1-en-2-yl-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESC=C(C)[C@@H]1C[C@H]2Cc3ccc(Cl)c(C)c3N1O2
InChIInChI=1S/C14H16ClNO/c1-8(2)13-7-11-6-10-4-5-12(15)9(3)14(10)16(13)17-11/h4-5,11,13H,1,6-7H2,2-3H3/t11-,13+/m1/s1
InChIKeyHWKWGTDPHGKAHH-YPMHNXCESA-N
MW249.74 g/mol
LogP3.66
Rot. Bonds1

About (9R,11S)-4-chloro-3-methyl-11-prop-1-en-2-yl-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

(9R,11S)-4-chloro-3-methyl-11-prop-1-en-2-yl-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 139060879) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is (9R,11S)-4-chloro-3-methyl-11-prop-1-en-2-yl-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name(9R,11S)-4-chloro-3-methyl-11-prop-1-en-2-yl-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
PubChem CID139060879
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name(9R,11S)-4-chloro-3-methyl-11-prop-1-en-2-yl-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESC=C(C)[C@@H]1C[C@H]2Cc3ccc(Cl)c(C)c3N1O2
InChIInChI=1S/C14H16ClNO/c1-8(2)13-7-11-6-10-4-5-12(15)9(3)14(10)16(13)17-11/h4-5,11,13H,1,6-7H2,2-3H3/t11-,13+/m1/s1
InChIKeyHWKWGTDPHGKAHH-YPMHNXCESA-N
XLogP3.66
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (9R,11S)-4-chloro-3-methyl-11-prop-1-en-2-yl-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9R,11S)-4-chloro-3-methyl-11-prop-1-en-2-yl-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of (9R,11S)-4-chloro-3-methyl-11-prop-1-en-2-yl-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (CID 139060879) is (9R,11S)-4-chloro-3-methyl-11-prop-1-en-2-yl-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for (9R,11S)-4-chloro-3-methyl-11-prop-1-en-2-yl-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for (9R,11S)-4-chloro-3-methyl-11-prop-1-en-2-yl-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is C=C(C)[C@@H]1C[C@H]2Cc3ccc(Cl)c(C)c3N1O2.
What is the InChIKey of (9R,11S)-4-chloro-3-methyl-11-prop-1-en-2-yl-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The InChIKey is HWKWGTDPHGKAHH-YPMHNXCESA-N. The full InChI is InChI=1S/C14H16ClNO/c1-8(2)13-7-11-6-10-4-5-12(15)9(3)14(10)16(13)17-11/h4-5,11,13H,1,6-7H2,2-3H3/t11-,13+/m1/s1.
What are the key properties of (9R,11S)-4-chloro-3-methyl-11-prop-1-en-2-yl-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
(9R,11S)-4-chloro-3-methyl-11-prop-1-en-2-yl-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 249.74 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,11S)-4-chloro-3-methyl-11-prop-1-en-2-yl-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 139060879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).